methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate

C21H19NO3S — CID 1050562

IUPACmethyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)sc(Cc2ccccc2)c1C
InChIInChI=1S/C21H19NO3S/c1-14-17(13-15-9-5-3-6-10-15)26-20(18(14)21(24)25-2)22-19(23)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyUZJOKXWIQORHNP-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.69
Rot. Bonds5

About methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate

methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate (PubChem CID 1050562) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate
PubChem CID1050562
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Namemethyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)sc(Cc2ccccc2)c1C
InChIInChI=1S/C21H19NO3S/c1-14-17(13-15-9-5-3-6-10-15)26-20(18(14)21(24)25-2)22-19(23)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyUZJOKXWIQORHNP-UHFFFAOYSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Ethyl 2-amino-4-phenylthiophene-3-carboxylate
CID 73242
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CID 988666
Methyl 2-amino-4-phenylthiophene-3-carboxylate
CID 685886
Ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
CID 674768
Methyl 2-amino-5-phenylthiophene-3-carboxylate
CID 705256
Thiophene-2
CID 1740847
Methyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
CID 712411
4-phenyl-2-[(2E)-3-(thiophen-2-yl)prop-2-enamido]thiophene-3-carboxylic acid
CID 1177253
Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
CID 693902
2-Benzamido-5-phenylthiophene-3-carboxylic acid
CID 709215
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate (CID 1050562) is methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)sc(Cc2ccccc2)c1C.
What is the InChIKey of methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate?
The InChIKey is UZJOKXWIQORHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-14-17(13-15-9-5-3-6-10-15)26-20(18(14)21(24)25-2)22-19(23)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate?
methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-5-benzyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1050562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).